Department of Chemistry

Materials Publications (2004)

Selection rules for helicate ligand component self-assembly: steric, pH, charge, and solvent effects.
Nitschke JR, Schultz D, Bernardinelli G, Gérard D
2004, 40, 16538-16543. DOI: 10.1021/ja046001z

Lowest-energy structures of (C-60)(n)X (X=Li+,Na+,K+,Cl-) and (C-60)(n)YCl (Y=Li,Na,K) clusters for n <= 13
Hernandez-Rojas J, Breton J, Llorente JMG, Wales DJ
J CHEM PHYS 2004, 9, 12315-12322. DOI: 10.1063/1.1819894

Studies on the generation of enolate anions from butane-2,3-diacetal protected glycolic acid derivatives and subsequent highly diastereoselective coupling reactions with aldehydes and acid chlorides.
Ley SV, Dixon DJ, Guy RT, Palomero MA, Polara A, Rodriguez F, Sheppard TD
Org Biomol Chem 2004, 3618-3627. DOI: 10.1039/b412790k

Preparation of enantiopure butane-2,3-diacetals of glycolic acid and alkylation reactions leading to alpha-hydroxyacid and amide derivatives.
Ley SV, Diez E, Dixon DJ, Guy RT, Michel P, Nattrass GL, Sheppard TD
Acetals, Alkylation, Amides, Hydroxy Acids, Molecular Conformation, Stereoisomerism 2004, 23, 3608-3617. DOI: 10.1039/b412788a

Speed-up of Monte Carlo simulations by sampling of rejected states.
Frenkel D
2004, 32, 17571-17575. DOI: 10.1073/pnas.0407950101

Controllable donor-acceptor neutral [2]rotaxanes
Iijima T, Vignon SA, Tseng HR, Jarrosson T, Sanders JKM, Marchioni F, Venturi M, Apostoli E, Balzani V, Stoddart JF
CHEM-EUR J 2004, 89, 6375-6392. DOI: 10.1002/chem.200400651

Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions.
Bernasconi L, Blumberger J, Sprik M, Vuilleumier R
2004, 31, 11885-11899. DOI: 10.1063/1.1818676

Synthesis and structure determination of a new organically templated scandium fluorophosphate framework and its indium analogue
Park HS, Bull I, Peng LM, Victor GYJ, Grey CP, Parise JB
CHEM MATER 2004, 21, 5350-5356. DOI: 10.1021/cm048764r

The hydrophobic effect as a driving force in the self-assembly of a [2 x 2] copper(I) grid.
Nitschke JR, Hutin M, Bernardinelli G
2004, 32, 6724-6727. DOI: 10.1002/anie.200461308

Nickel formate route to the growth of carbon nanotubes
Geng J, Li HW, Golovko VB, Shephard DS, Jefferson DA, Johnson BFG, Hofmann S, Kleinsorge B, Robertson J, Ducati C
J PHYS CHEM B 2004, 16, 18446-18450. DOI: 10.1021/jp047898p

Ternary half-metallics and related binary compounds: Stoichiometry, surface states, and spin
Jenkins SJ
PHYS REV B 2004, 19, -. DOI: 10.1103/PhysRevB.70.245401

Vertical transport and degradation of polycyclic aromatic hydrocarbons in an Alpine Valley
Kalberer M, Henne S, Prevot ASH, Steinbacher M
ATMOS ENVIRON 2004, 12, 6447-6456. DOI: 10.1016/j.atmosenv.2004.06.021

Biosynthesis of pantothenate.
Webb ME, Smith AG, Abell C
Amino Acid Sequence, Arabidopsis, Bacteria, Models, Molecular, Molecular Sequence Data, Pantothenic Acid, Peptide Synthases, Saccharomyces cerevisiae, Sequence Analysis, Protein 2004, 29, 695-721. DOI: 10.1039/b316419p

Effect of salt bridges on the energy landscape of a model protein.
Wales DJ, Dewsbury PE
2004, 20, 10284-10290. DOI: 10.1063/1.1810471

Selection of a pentameric host in the host-guest complexes [[[[P(mu-NtBu)]2(mu-NH)]5].I]-[Li(thf)4]+ and [[[P(mu-NtBu)]2(mu-NH)]5].HBr.THF.
García F, Goodman JM, Kowenicki RA, Kuzu I, McPartlin M, Silva MA, Riera L, Woods AD, Wright DS
2004, 27, 6066-6072. DOI: 10.1002/chem.200400320

Three, four and five interacting electrons in a spherical box: an exact diagonalization study extended
Thompson DC, Alavi A
J PHYS-CONDENS MAT 2004, 7, 7979-7994. DOI: 10.1088/0953-8984/16/45/020

A molecular dynamics simulation of the melting points and glass transition temperatures of myo- and neo-inositol.
Watt SW, Chisholm JA, Jones W, Motherwell S
2004, 7, 9565-9573. DOI: 10.1063/1.1806792

Identification of organic acids in secondary organic aerosol and the corresponding gas phase from chamber experiments.
Fisseha R, Dommen J, Sax M, Paulsen D, Kalberer M, Maurer R, Höfler F, Weingartner E, Baltensperger U
2004, 44, 6535-6540. DOI: 10.1021/ac048975f

Positional disorder in lattices: a model for the structural order responsible for the first sharp diffraction peak in glasses
Christie JK, Thraskin SN, Elliott SR
JOURNAL OF PHYSICS-CONDENSED MATTER 2004, 2, S5109-S5120. DOI: 10.1088/0953-8984/16/44/009

Cyclohexene oxidation by Fe-, Co-, and Mn-metalloporphyrins supported on aluminated mesoporous silica
Serwicka EM, Poltowicza J, Bahranowski KT, Olejniczak Z, Jones W
APPL CATAL A-GEN 2004, 31, 9-14. DOI: 10.1016/j.apcata.2004.07.005

The structural characteristics of organozinc complexes incorporating N,N'-bidentate ligands.
Birch SJ, Boss SR, Cole SC, Coles MP, Haigh R, Hitchcock PB, Wheatley AE
Dalton Trans 2004, 27, 3568-3574. DOI: 10.1039/b410945g

Syntheses, structures and magnetic properties of Mn(II) dimers [CpMn(micro-X)]2(Cp = C5H5; X = RNH, R1R2N, C[triple bond]CR).
Alvarez CS, Boss SR, Burley JC, Humphry SM, Layfield RA, Kowenicki RA, McPartlin M, Rawson JM, Wheatley AE, Wood PT, Wright DS
Dalton Trans 2004, 10, 3481-3487. DOI: 10.1039/B409135C

Direct conversion of iron stearate into magnetic Fe and Fe3C nanocrystals encapsulated in polyhedral graphite cages.
Geng J, Jefferson DA, Johnson BF
Crystallization, Graphite, Iron, Magnetics, Nanostructures, Organometallic Compounds, Particle Size, Stearates 2004, 23, 2442-2443. DOI: 10.1039/b406227b

Supramolecular synthon competition in organic sulfonates: A CSD survey
Haynes DA, Chisholm JA, Jones W, Motherwell WDS
CRYSTENGCOMM 2004, 0, -. DOI: 10.1039/b413797c

Cation and spin ordering in the n=1 Ruddlesden-Popper phase La2Sr2LiRuO8
Rodgers JA, Battle PD, Dupre N, Grey CP, Sloan J
CHEM MATER 2004, 6, 4257-4266. DOI: 10.1021/cm049053w

Tuning of redox potentials for the design of ruthenium anticancer drugs -- an electrochemical study of [trans-RuCl(4)L(DMSO)](-) and [trans-RuCl(4)L(2)](-) complexes, where L = imidazole, 1,2,4-triazole, indazole.
Reisner E, Arion VB, Guedes da Silva MF, Lichtenecker R, Eichinger A, Keppler BK, Kukushkin VY, Pombeiro AJ
Antineoplastic Agents, Dimethyl Sulfoxide, Drug Design, Electrochemistry, Imidazoles, Indazoles, Molecular Conformation, Molecular Structure, Organometallic Compounds, Oxidation-Reduction, Ruthenium, Stereoisomerism, Triazoles 2004, 79, 7083-7093. DOI: 10.1021/ic049479c

2-(p-nitrophenoxy)tetrahydropyran
Chopra R, Shan N, Motherwell WDS, Jones W
ACTA CRYSTALLOGR E 2004, 0, O1923-O1924. DOI: 10.1107/S1600536804023748

Determination of the surface roughness and refractive index of amorphous As40S60 films deposited by spin coating
Gonzalez-Leal JM, Prieto-Alcon R, Stuchlik M, Vlcek M, Elliott SR, Marquez E
OPT MATER 2004, 16, 147-154. DOI: 10.1016/j.optmat.2004.02.021

Sensitivity of morphology prediction to the force field: Paracetamol as an example
Cuppen HM, Day GM, Verwer P, Meekes H
CRYST GROWTH DES 2004, 5, 1341-1349. DOI: 10.1021/cg049924e

Assessment of lattice energy minimization for the prediction of molecular organic crystal structures
Day GM, Chisholm J, Shan N, Motherwell WDS, Jones W
CRYST GROWTH DES 2004, 45, 1327-1340. DOI: 10.1021/cg0498148

Designing specificity of protein-substrate interactions.
Coluzza I, Frenkel D
Amino Acid Sequence, Binding Sites, Computer Simulation, Models, Chemical, Models, Molecular, Models, Statistical, Molecular Sequence Data, Multiprotein Complexes, Protein Binding, Protein Conformation, Protein Folding, Proteins, Sequence Analysis, Protein, Substrate Specificity, Temperature 2004, 5, 051917 -.

Comparison of the O-17 NMR spectra of zeolites LTA and LSX
Readman JE, Grey CP, Ziliox M, Bull LM, Samoson A
SOLID STATE NUCL MAG 2004, 5, 153-159. DOI: 10.1016/j.ssnmr.2004.03.004

Simulating colloids with Baxter's adhesive hard sphere model
Miller MA, Frenkel D
JOURNAL OF PHYSICS-CONDENSED MATTER 2004, 29, S4901-S4912. DOI: 10.1088/0953-8984/16/42/008

Multiple areas of magnetic bistability in the toplogical ferrimagnet [Co-3(NC5H3(CO2)(2)-2,5)(2)(mu(3)-OH)(2)(OH2)(2)]
Humphrey SM, Wood PT
J AM CHEM SOC 2004, 122, 13236-13237. DOI: 10.1021/ja0463511

The crystal structure of an unstable polymorph of beta-D-allose
Bonnet PA, van de Streek J, Trask AV, Motherwell WDS, Jones W
CRYSTENGCOMM 2004, 3, 535-539. DOI: 10.1039/b412962h

Influence of the foundation layer on the layer-by-layer assembly of poly-L-lysine and poly(styrenesulfonate) and its usage in the fabrication of 3D microscale features.
Zhou D, Bruckbauer A, Batchelor M, Kang DJ, Abell C, Klenerman D
Membranes, Artificial, Molecular Structure, Nanostructures, Particle Size, Polylysine, Polystyrenes, Sodium, Surface Properties 2004, 14, 9089-9094. DOI: 10.1021/la048619s

Synthesis and structure of [{Sn-2(mu-PMeS)(3)}K-2 center dot 3THF](infinity,) exhibiting multifunctional coordination of [Sn-2(mu-PMeS)(3)](2-) anions to K+
Garcia F, Hopkins AD, Humphrey SM, McPartlin M, Pask CM, Woods AD, Wright DS
ORGANOMETALLICS 2004, 3, 4821-4823. DOI: 10.1021/om0495372

Role of nanostructured dual-oxide supports in enhanced catalytic activity: theory of CO oxidation over Au/IrO2/TiO2.
Liu ZP, Jenkins SJ, King DA
2004, 40, 156102 -.

Analysis of cooperativity and localization for atomic rearrangements.
Trygubenko SA, Wales DJ
2004, 7, 6689-6697. DOI: 10.1063/1.1794653

Measuring Bronsted acid densites in zeolite HY with diphosphine molecules and solid state NMR spectroscopy
Peng LM, Chupas PJ, Grey CP
J AM CHEM SOC 2004, 15, 12254-12255. DOI: 10.1021/ja0467519

Structural characteristics of positionally disordered lattices: Relation to the first sharp diffraction peak in glasses
Christie JK, Taraskin SN, Elliott SR
PHYS REV B 2004, 5, -. DOI: 10.1103/PhysRevB.70.134207

Carbon nanotube technology for solid state and vacuum electronics
Teo KBK, Lacerda RG, Yang MH, Teh AS, Robinson LAW, Dalal SH, Rupesinghe NL, Chhowalla M, Lee SB, Jefferson DA, Hasko DG, Amaratunga GAJ, Milne WL, Legagneux P, Gangloff L, Minoux E, Schnell JP, Pribat D
CHEMICAL-VAPOR-DEPOSITION, FIELD-EFFECT TRANSISTORS, ELECTRICAL CHARACTERISTICS, AMORPHOUS-CARBON, PATTERNED GROWTH, ARRAYS, FABRICATION, NANOFIBERS, EMISSION, MICROCATHODES 2004, 24, 443-451. DOI: 10.1049/ip-cds:20040408

NMR studies of cathode materials for lithium-ion rechargeable batteries
Grey CP, Dupre N
CHEM REV 2004, 109, 4493-4512. DOI: 10.1021/cr020734p

A simple voltage controlled enzymatic nanoreactor produced in the tip of a nanopipet
Bruckbauer A, Zhou DJ, Ying LM, Abell C, Klenerman D
NANO LETT 2004, 10, 1859-1862. DOI: 10.1021/nl049029h

Homogeneous nucleation of colloidal melts under the influence of shearing fields
Blaak R, Auer S, Frenkel D, Lowen H
JOURNAL OF PHYSICS-CONDENSED MATTER 2004, 16, S3873-S3884. DOI: 10.1088/0953-8984/16/38/007

Hydride encapsulation by a molecular main-group-metal cluster: Single-crystal neutron diffraction structure of [{Ph(2-C5H4N}(6)HLi8](+)
Boss SR, Cole JM, Haigh R, Snaith R, Wheatley AEH, McIntyre GJ, Raithby PR
ORGANOMETALLICS 2004, 14, 4527-4530. DOI: 10.1021/om0496611

Entropy of H2O wetting layers
Feibelman PJ, Alavi A
J PHYS CHEM B 2004, 15, 14362-14367. DOI: 10.1021/jp049934q

The formation of dimeric phosph(III)azane macrocycles [[P(mu-NtBu)]2.LL]2 [LL = organic spacer].
García F, Kowenicki RA, Kuzu I, Riera L, McPartlin M, Wright DS
2004, 14, 2904-2909. DOI: 10.1039/B409071C

The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics
Reuter K, Frenkel D, Scheffler M
PHYS REV LETT 2004, 103, -. DOI: 10.1103/PhysRevLett.93.116105

Driving forces for self-organized coadsorption: C-6-H-6/2O and C-6-H-6/2CO on Ni{111}
Yamagishi S, Jenkins SJ, King DA
J AM CHEM SOC 2004, 9, 10962-10971. DOI: 10.1021/ja048589y

A concise total synthesis of (+)-okaramine C.
Hewitt PR, Cleator E, Ley SV
Indole Alkaloids, Molecular Conformation 2004, 25, 2415-2417. DOI: 10.1039/B410180D

Enantioselective organocatalytic cyclopropanation via ammonium ylides.
Papageorgiou CD, Cubillo de Dios MA, Ley SV, Gaunt MJ
2004, 108, 4641-4644. DOI: 10.1002/anie.200460234

Car exhaust catalysis from first principles: selective NO reduction under excess O2 conditions on Ir.
Liu ZP, Jenkins SJ, King DA
2004, 59, 10746-10756. DOI: 10.1021/ja0481833

Automated system for the study of volume holographic recording
Gonzalez-Leal JM, Krecmer P, Prokop J, Elliott SR
REV SCI INSTRUM 2004, 0, 2899-2902. DOI: 10.1063/1.1781367

Liquid water from first principles: Investigation of different sampling approaches
Kuo IFW, Mundy CJ, McGrath MJ, Siepmann JI, VandeVondele J, Sprik M, Hutter J, Chen B, Klein ML, Mohamed F, Krack M, Parrinello M
J PHYS CHEM B 2004, 174, 12990-12998. DOI: 10.1021/jp047788i

The preparation and alkylation of a butanedione-derived chiral glycine equivalent and its use for the synthesis of alpha-amino acids and alpha,alpha-disubstituted amino acids
Harding CI, Dixon DJ, Ley SV
TETRAHEDRON 2004, 12, 7679-7692. DOI: 10.1016/j.tet.2004.06.063

First observation of capping/uncapping by a ligand of a Zn porphyrin adsorbed on Ag(100).
Vaughan OPH, Williams FJ, Knox KJ, Bampos N, Lambert RM
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2004, 0, U471-U472.

Mutual stabilization between imine ligands and copper(I) in aqueous solution.
Nitschke JR, Hutin M, Schultz D
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2004, 0, U820-U820.

Reactivity of defects on mineral surfaces: A multidisciplinary approach.
Schoonen MA, Strongin DR, Cohn CA, Smirnov A, Lafters R, Hurowitz J, Michel FM, Mueller S, Wimmer E, Leifer ND, Grey CP
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2004, 0, U701-U701.

NMR studies of iron and manganese oxyhydroxides.
Grey CP, Nielsen UG, Paik Y, Schoonen MA, Reeder RJ
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2004, 0, U702-U702.

5-Pyrrolidin-2-yltetrazole as an asymmetric organocatalyst for the addition of ketones to nitro-olefins.
Cobb AJ, Longbottom DA, Shaw DM, Ley SV
2004, 171, 1808-1809. DOI: 10.1039/b409646k

Switchable neutral bistable rotaxanes
Vignon SA, Jarrosson T, Iijima T, Tseng HR, Sanders JKM, Stoddart JF
J AM CHEM SOC 2004, 119, 9884-9885. DOI: 10.1021/ja048080k

Identification of 4-amino-4-deoxychorismate synthase as the molecular target for the antimicrobial action of (6s)-6-fluoroshikimate.
Bulloch EM, Jones MA, Parker EJ, Osborne AP, Stephens E, Davies GM, Coggins JR, Abell C
Anti-Infective Agents, Carbon-Nitrogen Ligases, Chorismic Acid, Enzyme Inhibitors, Mass Spectrometry, Shikimic Acid, Transaminases 2004, 25, 9912-9913. DOI: 10.1021/ja048312f

Synthesis of the thapsigargins.
Ley SV, Antonello A, Balskus EP, Booth DT, Christensen SB, Cleator E, Gold H, Högenauer K, Hünger U, Myers RM, Oliver SF, Simic O, Smith MD, Søhoel H, Woolford AJ
Apiaceae, Biological Agents, Chemistry, Organic, Molecular Structure, Stereoisomerism, Thapsigargin 2004, 30, 12073-12078. DOI: 10.1073/pnas.0403300101

Hartree-Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems
Bernasconi L, Sprik M, Hutter J
CHEM PHYS LETT 2004, 33, 141-146. DOI: 10.1016/j.cplett.2004.06.121

Combined neutron diffraction, NMR, and electrochemical investigation of the layered-to-spinel transformation in LiMnO2
Armstrong AR, Dupre N, Paterson AJ, Grey CP, Bruce PG
CHEM MATER 2004, 19, 3106-3118. DOI: 10.1021/cm034964b

First observation of capping/uncapping by a ligand of a Zn porphyrin adsorbed on Ag(100).
Williams FJ, Vaughan OP, Knox KJ, Bampos N, Lambert RM
2004, 38, 1688-1689. DOI: 10.1039/b407374f

Crystal nucleation of colloidal suspensions under shear
Blaak R, Auer S, Frenkel D, Lowen H
PHYS REV LETT 2004, 35, -. DOI: 10.1103/PhysRevLett.93.068303

Synthesis of the [MeAl(2-py)(3)](-) anion and its application as a stable and mild pyridyl-transfer reagent (2-py=2-pyridyl)
Garcia F, Hopkins AD, Kowenicki RA, McPartlin M, Rogers MC, Wright DS
ORGANOMETALLICS 2004, 9, 3884-3890. DOI: 10.1021/om049749z

Radiocarbon (C-14)-deduced biogenic and anthropogenic contributions to organic carbon (OC) of urban aerosols from Zurich, Switzerland
Szidat S, Jenk TM, Gaggeler HW, Synal HA, Fisseha R, Baltensperger U, Kalberer M, Samburova V, Reimann S, Kasper-Giebl A, Hajdas I
ATMOS ENVIRON 2004, 56, 4035-4044. DOI: 10.1016/j.atmosenv.2004.03.066

Li-7 and V-51 MAS NMR study of the electrochemical Behavior of Li1-xV3O8
Dupre N, Gaubicher J, Guyomard D, Grey CP
CHEM MATER 2004, 12, 2725-2733. DOI: 10.1021/cm034845w

Folding of the GB1 hairpin peptide from discrete path sampling.
Evans DA, Wales DJ
Binding Sites, Computer Simulation, Models, Chemical, Models, Molecular, Motion, Nerve Tissue Proteins, Peptides, Protein Binding, Protein Conformation, Protein Folding, Protein Structure, Tertiary 2004, 76, 1080-1090. DOI: 10.1063/1.1759317

Discrete solution of the electrokinetic equations.
Capuani F, Pagonabarraga I, Frenkel D
2004, 38, 973-986. DOI: 10.1063/1.1760739

Mixing behaviour of carboxylic acids adsorbed on graphite
Bickerstaffe A, Messe L, Clarke SM, Parker J, Perdigon A, Cheah NP, Inaba A
PHYS CHEM CHEM PHYS 2004, 12, 3545-3550. DOI: 10.1039/b403957b

Determination of protein structures consistent with NMR order parameters.
Best RB, Vendruscolo M
J Am Chem Soc 2004, 40, 8090-8091. DOI: 10.1021/ja0396955

Design and characterisation of an artificial DNA-binding cytochrome.
Jones DD, Barker PD
Cytochrome b Group, DNA, DNA-Binding Proteins, Electron Transport, Escherichia coli Proteins, Heme, Leucine Zippers, Mutagenesis, Plasmids, Protein Binding, Protein Kinases, Recombinant Fusion Proteins, Saccharomyces cerevisiae Proteins, Ultracentrifugation 2004, 5, 964-971. DOI: 10.1002/cbic.200300569

Correlation between host-guest binding and host amplification in simulated dynamic combinatorial libraries
Corbett PT, Otto S, Sanders JKM
combinatorial chemistry, computer simulations, host-guest systems, templated synthesis, thermodynamics, NEURAMINIDASE INHIBITORS, MOLECULAR AMPLIFICATION, BUILDING-BLOCKS, SELECTION, CHEMISTRY, RECEPTOR, TARGET, COMPLEXES, SYSTEM, MODEL 2004, 47, 3139-3143. DOI: 10.1002/chem.200400300

Phase diagram of the adhesive hard sphere fluid.
Miller MA, Frenkel D
2004, 49, 535-545. DOI: 10.1063/1.1758693

The origin of protein sidechain order parameter distributions.
Best RB, Clarke J, Karplus M
J Am Chem Soc 2004, 33, 7734-7735. DOI: 10.1021/ja049078w

[Li-Si-O]-MFI: A new microporous lithosilicate with the MFI topology
Park SH, Liu HM, Kleinsorge M, Grey CP, Toby BH, Parise JB
CHEM MATER 2004, 8, 2605-2614. DOI: 10.1021/cm049861n

Solid state C-13 CP MAS NMR study of molecular motions and interactions of urea adsorbed on cotton cellulose
Kristensen JH, Bampos N, Duer M
PHYS CHEM CHEM PHYS 2004, 4, 3175-3183. DOI: 10.1039/b403537b

Why is silver catalytically active for NO reduction? A unique pathway via an inverted (NO)2 dimer.
Liu ZP, Jenkins SJ, King DA
2004, 15, 7336-7340. DOI: 10.1021/ja049126c

Self-assembly using dynamic combinatorial chemistry
Sanders JKM
self-assembly, molecular recognition, combinatorial chemistry, AMPLIFICATION, SELECTION, LIBRARIES, TRANSITION, RECEPTORS, TEMPLATE 2004, 11, 1239-1245.

New results for phase transitions from catastrophe theory.
Bogdan TV, Wales DJ
2004, 11, 11090-11099. DOI: 10.1063/1.1740756

Effect of metastable liquid - Liquid demixing on the morphology of nucleated polymer crystals
Hu WB, Frenkel D
MACROMOLECULES 2004, 14, 4336-4338. DOI: 10.1021/ma049581t

Hydrothermal synthesis and magnetic properties of novel Mn(II) and Zn(II) materials with thiolato-carboxylate donor ligand frameworks.
Humphrey SM, Mole RA, Rawson JM, Wood PT
2004, 54, 1670-1678. DOI: 10.1039/b401887g

Mutual stabilization between imine ligands and copper(I) ions in aqueous solution.
Nitschke JR
2004, 32, 3073-3075. DOI: 10.1002/anie.200454082

(1R,4S,5R)-3-Fluoro-1,4,5-trihydroxy-2-cyclohexene-1-carboxylic acid: the fluoro analogue of the enolate intermediate in the reaction catalyzed by type II dehydroquinases.
Frederickson M, Roszak AW, Coggins JR, Lapthorn AJ, Abell C
Catalysis, Crystallography, X-Ray, Cyclohexanecarboxylic Acids, Cyclohexenes, Enzyme Inhibitors, Hydro-Lyases, Models, Molecular, Molecular Structure, Mycobacterium tuberculosis 2004, 12, 1592-1596. DOI: 10.1039/b404535a

Ab initio molecular dynamics study of uracil in aqueous solution
Gaigeot MP, Sprik M
J PHYS CHEM B 2004, 45, 7458-7467. DOI: 10.1021/jp049940m

H-2 MAS NMR studies of deuterated goethite (alpha-FeOOD)
Cole KE, Paik Y, Reeder RJ, Schoonen M, Grey CP
J PHYS CHEM B 2004, 10, 6938-6940.

An addressable antibody nanoarray produced on a nanostructured surface.
Bruckbauer A, Zhou D, Kang DJ, Korchev YE, Abell C, Klenerman D
3-Mercaptopropionic Acid, Adsorption, Antibodies, Ethylene Glycol, Gallium, Gold, Immunoglobulin G, Microscopy, Fluorescence, Nanotechnology, Surface Properties 2004, 55, 6508-6509. DOI: 10.1021/ja0317426

Melting of polydisperse hard disks.
Pronk S, Frenkel D
2004, 19, 066123 -.

Free energy of oxidation of metal aqua ions by an enforced change of coordination
Blumberger J, Sprik M
J PHYS CHEM B 2004, 28, 6529-6535. DOI: 10.1021/jp036610d

What are the limits to the size of effective dynamic combinatorial libraries?
Corbett PT, Otto S, Sanders JKM
ORG LETT 2004, 27, 1825-1827. DOI: 10.1021/ol049398k

Self-poisoning of crystal nuclei in hard-rod liquids
Schilling T, Frenkel D
JOURNAL OF PHYSICS-CONDENSED MATTER 2004, 5, S2029-S2036. DOI: 10.1088/0953-8984/16/19/014

Multi-step application of immobilized reagents and scavengers: a total synthesis of epothilone C.
Storer RI, Takemoto T, Jackson PS, Brown DS, Baxendale IR, Ley SV
Chemistry 2004, 45, 2529-2547. DOI: 10.1002/chem.200305669

Supercooled Lennard-Jones liquids and glasses: a kinetic Monte Carlo approach
Hernandez-Rojas J, Wales DJ
JOURNAL OF NON-CRYSTALLINE SOLIDS 2004, 9, 218-222. DOI: 10.1016/j.jnoncrysol.2004.01.012

Surface modification of fluorinated aluminas: Application of solid state NMR spectroscopy to the study of acidity and surface structure
Chupas PJ, Grey CP
J CATAL 2004, 29, 69-79. DOI: 10.1016/j.jcat.2004.02.013

Theory of methane dehydrogenation on Pt{110}(1x2). Part II: Microscopic reaction pathways for CHx -> CHx-1(x=1-3)
Petersen MA, Jenkins SJ, King DA
J PHYS CHEM B 2004, 14, 5920-5929. DOI: 10.1021/jp037881r

Theory of methane dehydrogenation on Pt{110}(1x2). Part 1: Chemisorption of CHx (x=0-3)
Petersen MA, Jenkins SJ, King DA
J PHYS CHEM B 2004, 29, 5909-5919. DOI: 10.1021/jp037880z

An intramolecular organocatalytic cyclopropanation reaction.
Bremeyer N, Smith SC, Ley SV, Gaunt MJ
Catalysis, Cyclization, Cyclopropanes, Models, Chemical, Molecular Structure, Stereoisomerism 2004, 81, 2681-2684.

Some further applications of discrete path sampling to cluster isomerization
Wales DJ
MOL PHYS 2004, 26, 891-908. DOI: 10.1080/00268970410001703363

Field-evaporation from first-principles
Sanchez CG, Lozovoi AY, Alavi A
MOL PHYS 2004, 13, 1045-1055. DOI: 10.1080/00268970410001727673

Ammonium cyanate: a DFT study of crystal structure, rotational barriers and vibrational spectrum
Alavi A, Brown RJC, Habershon S, Harris KDM, Johnston RL
MOL PHYS 2004, 3, 869-876. DOI: 10.1080/00268970410001695679

thermodynamic/kinetic control in the isomerization of the [[tBuNP(mu-NtBu)]2]2- ion.
Bond AD, Doyle EL, García F, Kowenicki RA, Moncrieff D, McPartlin M, Riera L, Woods AD, Wright DS
2004, 5, 2271-2276. DOI: 10.1002/chem.200305762

Comparison of kinetic Monte Carlo and molecular dynamics simulations of diffusion in a model glass former.
Middleton TF, Wales DJ
2004, 21, 8134-8143. DOI: 10.1063/1.1690241

Fully automated polymer-assisted synthesis of 1,5-biaryl pyrazoles.
Vickerstaffe E, Warrington BH, Ladlow M, Ley SV
2004, 16, 332-339. DOI: 10.1021/cc049977g

Development of an indole safety-catch linker using analytical constructs.
Scicinski JJ, Congreve MS, Ley SV
2004, 10, 375-384. DOI: 10.1021/cc0499791

Analysis of size-segregated aerosol-bound polycyclic aromatic hydrocarbons with high time resolution using two-step laser mass spectrometry.
Emmenegger C, Kalberer M, Samburova V, Zenobi R
Air Pollutants, Environmental Monitoring, Mass Spectrometry, Particle Size, Polycyclic Hydrocarbons, Aromatic 2004, 4, 416-420. DOI: 10.1039/b401201A

Multiple stalk formation as a pathway of defect-induced membrane fusion.
Lukatsky DB, Frenkel D
Cell Membrane, Cell Membrane Permeability, Computer Simulation, Lipid Bilayers, Membrane Fluidity, Membrane Fusion, Microvilli, Models, Biological, Models, Chemical, Phase Transition, Porosity 2004, 3, 3-6. DOI: 10.1140/epje/i2004-10005-5

Electron correlation in a hard spherical external potential: Wigner molecule formation and hybridization
Thompson DC, Alavi A
PHYS REV B 2004, 11, -. DOI: 10.1103/PhysRevB.69.201302

A doubly nudged elastic band method for finding transition states (vol 120, pg 2082, 2004)
Trygubenko SA, Wales DJ
J CHEM PHYS 2004, 2, 7820-7820. DOI: 10.1063/1.1691408

Anomeric oxygen to carbon rearrangements of alkynyl tributylstannane derivatives of furanyl (gamma)- and pyranyl (delta)-lactols.
Buffet MF, Dixon DJ, Ley SV, Reynolds DJ, Storer RI
Alkynes, Animals, Carbon, Crystallography, X-Ray, Enzyme Inhibitors, Furans, Lactones, Lipoxygenase Inhibitors, Oxygen, Pyrans, Trialkyltin Compounds 2004, 11, 1145-1154. DOI: 10.1039/b316858a

Probing local and long-range structure simultaneously: An in situ study of the high-temperature phase transition of alpha-AlF3
Chupas PJ, Chaudhuri S, Hanson JC, Qiu XY, Lee PL, Shastri SD, Billinge SJL, Grey CP
J AM CHEM SOC 2004, 24, 4756-4757. DOI: 10.1021/ja031553n

The formation of solid monolayers of linear amines adsorbed on graphite from the liquid
Cheah NP, Messe L, Clarke SM
J PHYS CHEM B 2004, 7, 4466-4469. DOI: 10.1021/jp037497u

Large effect of polydispersity on defect concentrations in colloidal crystals.
Pronk S, Frenkel D
2004, 16, 6764-6768. DOI: 10.1063/1.1667880

Solvent-drop grinding: green polymorph control of cocrystallisation.
Trask AV, Motherwell WD, Jones W
Caffeine, Crystallization, Glutarates, Molecular Structure, Pharmaceutical Solutions, Solvents, X-Ray Diffraction 2004, 137, 890-891. DOI: 10.1039/b400978a

Synthesis of polymer dielectric layers for organic thin film transistors via surface-initiated ring-opening metathesis polymerization.
Rutenberg IM, Scherman OA, Grubbs RH, Jiang W, Garfunkel E, Bao Z
2004, 70, 4062-4063. DOI: 10.1021/ja035773c

Selective formation of the [PhP(H)-PPh]- anion in the reaction of PhPHLi with MeAlCl(2); synthesis and structure of the unusual tetramer [(PhP(H)-PPh)Li.thf]4.
Garcia F, Humphrey SM, Kowenicki RA, McPartlin M, Wright DS
2004, 5, 977-979. DOI: 10.1039/b402295e

A novel phase-switching protecting group for multi-step parallel solution phase synthesis.
Li X, Abell C, Congreve MS, Warrington BH, Ladlow M
2004, 8, 989-998. DOI: 10.1039/b400110a

Grignard additions to 2-uloses: synthesis of stereochemically pure tertiary alcohols
Cleator E, McCusker CF, Steltzer F, Ley SV
TETRAHEDRON LETT 2004, 9, 3077-3080. DOI: 10.1016/j.tetlet.2004.02.106

Controlling chemoselectivity in the lithiation of substituted aromatic tertiary amides
Armstrong DR, Boss SR, Clayden J, Haigh R, Kirmani BA, Linton DJ, Schooler P, Wheatley AEH
ANGEW CHEM INT EDIT 2004, 14, 2135-2138. DOI: 10.1002/anie.200353324

An ab initio study of tunneling splittings in the water dimer
Watanabe Y, Taketsugufoot T, Wales DJ
J CHEM PHYS 2004, 11, 5993-5999. DOI: 10.1063/1.1651058

Indomethacin methyl ester
Trask AV, Shan N, Jones W, Motherwell WDS
ACTA CRYSTALLOGR E 2004, 1, O508-O509. DOI: 10.1107/S1600536804004453

Simulation of physical properties of the chalcogenide glass As2S3 using a density-functional-based tight-binding method
Simdyankin SI, Elliott SR, Hajnal Z, Niehaus TA, Frauenheim T
PHYS REV B 2004, 13, -. DOI: 10.1103/PhysRevB.69.144202

Toward an understanding of the oxygen scavenging properties of lithium zincates
Boss SR, Haigh R, Linton DJ, Wheatley AEH
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 2004, 1, 929-930.

A new low-temperature synthesis of zintl compounds
Hopkins AD, Wright DS
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 2004, 0, 737-742. DOI: 10.1080/10426500490426719

Recent developments in the synthetic and structural chemistry of lithium zincates
Wheatley AEH
NEW J CHEM 2004, 14, 435-443. DOI: 10.1039/b314042c

Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction.
Blumberger J, Bernasconi L, Tavernelli I, Vuilleumier R, Sprik M
2004, 86, 3928-3938. DOI: 10.1021/ja0390754

Onset of heterogeneous crystal nucleation in colloidal suspensions.
Cacciuto A, Auer S, Frenkel D
2004, 110, 404-406. DOI: 10.1038/nature02397

Simulation study of intra- and intermicellar ordering in triblock-copolymer systems.
Wijmans CM, Eiser E, Frenkel D
2004, 9, 5839-5848. DOI: 10.1063/1.1649730

Study of the nature and mechanism of the rhombohedral-to-cubic phase transition in alpha-AlF3 with molecular dynamics simulations
Chaudhuri S, Chupas PJ, Wilson M, Madden P, Grey CP
J PHYS CHEM B 2004, 7, 3437-3445. DOI: 10.1021/jp034533g

Cubatic phase for tetrapods
Blaak R, Mulder BM, Frenkel D
J CHEM PHYS 2004, 10, 5486-5492. DOI: 10.1063/1.1649733

Identification of polymers as major components of atmospheric organic aerosols.
Kalberer M, Paulsen D, Sax M, Steinbacher M, Dommen J, Prevot AS, Fisseha R, Weingartner E, Frankevich V, Zenobi R, Baltensperger U
2004, 428, 1659-1662. DOI: 10.1126/science.1092185

Catalytic polymer-supported potassium thiophenolate in methanol as a method for the removal of ester, amide, and thioacetate protecting groups
MacCoss RN, Henry DJ, Brain CT, Ley SV
SYNLETT 2004, 13, 675-678. DOI: 10.1055/s-2004-817786

Steric control in the oligomerisation of phosphazane dimers; towards new phosphorus-nitrogen macrocycles.
Doyle EL, García F, Humphrey SM, Kowenicki RA, Riera L, Woods AD, Wright DS
2004, 7, 807-812. DOI: 10.1039/b314790h

Micro-nano actuators driven by polarised light
Stuchlik M, Krecmer P, Elliott SR
IEE P-SCI MEAS TECH 2004, 4, 131-136. DOI: 10.1049/ip-smt:20040073

High-pressure diamondlike liquid carbon
Ghiringhelli LM, Los JH, Meijer EJ, Fasolino A, Frenkel D
PHYS REV B 2004, 17, -. DOI: 10.1103/PhysRevB.69.100101

Insight into H2O-ice adsorption and dissociation on metal surfaces from first-principles simulations
Michaelides A, Alavi A, King DA
PHYS REV B 2004, 100, -. DOI: 10.1103/PhysRevB.69.113404

Self-poisoning of crystal nuclei in hard-rod liquids.
Schilling T, Frenkel D
2004, 35, 085505 -.

Polymer-assisted, multi-step solution phase synthesis and biological screening of histone deacetylase inhibitors.
Bapna A, Vickerstaffe E, Warrington BH, Ladlow M, Fan TP, Ley SV
Cell Proliferation, Cells, Cultured, Coculture Techniques, Histone Deacetylase Inhibitors, Humans, Molecular Structure, Neovascularization, Pathologic, Polymers 2004, 0, 611-620. DOI: 10.1039/b313414h

5-pyrrolidin-2-yltetrazole: A new, catalytic, more soluble alternative to proline in an organocatalytic asymmetric Mannich-type reaction
Cobb AJA, Shaw DM, Ley SV
SYNLETT 2004, 168, 558-560. DOI: 10.1055/s-2004-817745

Phase behavior and selectivity of DNA-linked nanoparticle assemblies.
Lukatsky DB, Frenkel D
Base Sequence, Colloids, DNA, Single-Stranded, Gold Colloid, Models, Chemical, Thermodynamics 2004, 41, 068302 -.

Surface infra-red emission during alkaki-metal incorporation at an oxide surface
Hou YC, Jenkins SJ, King DA
SURF SCI 2004, 3, L27-L32. DOI: 10.1016/j.susc.2003.11.043

Hydrophobic core fluidity of homologous protein domains: relation of side-chain dynamics to core composition and packing.
Best RB, Rutherford TJ, Freund SM, Clarke J
Biochemistry 2004, 24, 1145-1155. DOI: 10.1021/bi035658e

Numerical prediction of absolute crystallization rates in hard-sphere colloids
Auer S, Frenkel D
J CHEM PHYS 2004, 76, 3015-3029. DOI: 10.1063/1.1638740

The first example of a Si-bridged tris(pyridyl) ligand; synthesis and structure of [MeSi(2-C5H4N)3LiX](X = 0.2Br, 0.8Cl).
García F, Hopkins AD, Humphrey SM, McPartlin M, Rogers MC, Wright DS
Heterocyclic Compounds, Bridged-Ring, Ligands, Models, Molecular, Molecular Conformation, Organometallic Compounds, Organosilicon Compounds, Pyridines, Temperature 2004, 8, 361-362. DOI: 10.1039/b315503j

A doubly nudged elastic band method for finding transition states.
Trygubenko SA, Wales DJ
2004, 79, 2082-2094. DOI: 10.1063/1.1636455

Electronic structure of a stepped semiconductor surface: Density functional theory of Si(114)-(2x1)
Smardon RD, Srivastava GP, Jenkins SJ
PHYS REV B 2004, 7, -. DOI: 10.1103/PhysRevB.69.085303

Method to determine the spring constant of atomic force microscope cantilevers
Gibson CT, Johnson DJ, Anderson C, Abell C, Rayment T
REV SCI INSTRUM 2004, 11, 565-567. DOI: 10.1063/1.1642750

Microwave assisted Leimgruber-Batcho reaction for the preparation of indoles, azaindoles and pyrroylquinolines.
Siu J, Baxendale IR, Ley SV
Org Biomol Chem 2004, 45, 160-167. DOI: 10.1039/b313012f

Fast racemisation and slow epimerisation of laterally lithiated amides: stereochemical evidence for the mechanism of inversion of amide-substituted benzyllithiums
Clayden J, Stimson CC, Keenan M, Wheatley AEH
CHEM COMMUN 2004, 12, 228-229. DOI: 10.1039/b310963a

Multiple histogramethod and static Monte Carlo sampling
Inda MA, Frenkel D
MACROMOL THEOR SIMUL 2004, 2, 36-43. DOI: 10.1002/mats.200350040

Preparation of butane-1,2-diacetal-protected l-glyceraldehyde from D-mannitol
Ley SV, Michel P
SYNTHESIS-STUTTGART 2004, 18, 147-150.

The synthesis of (-)-gloeosporone, a potent fungal autoinhibitor of spore germination using a pi-allyltricarbonyl-iron lactone complex and a new reductive decomplexation procedure for the installation of the embedded 1,7-diol component of the natural product
Cleator E, Harter J, Ley SV
HETEROCYCLES 2004, 3, 619-633.

The dynamics of conformational isomerization in flexible biomolecules. II. Simulating isomerizations in a supersonic free jet with master equation dynamics.
Evans DA, Wales DJ, Dian BC, Zwier TS
Computer Simulation, Models, Chemical, Molecular Conformation, Spectrophotometry, Infrared, Stereoisomerism, Thermodynamics, Tryptophan 2004, 22, 148-157. DOI: 10.1063/1.1626541

Photocatalytic properties of TiO2 modified with gold nanoparticles in the degradation of 4-chlorophenol in aqueous solution
Orlov A, Jefferson DA, Macleod N, Lambert RM
CATAL LETT 2004, 63, 41-47.

Magnetism and structural chemistry of the n=2 Ruddlesden-Popper phase La3LiMnO7
Battle PD, Burley JC, Gallon DJ, Grey CP, Sloan J
J SOLID STATE CHEM 2004, 11, 119-125. DOI: 10.1016/S0022-4596(03)00333-5

The first Lewis acid-catalyzed allylboronate additions to aldehydes
Brittain DEA, Ley SV
Chemtracts 2004, 620-626.

Studies on the generation of enolate anions from butane-2,3-diacetal protected glycolic acid derivatives and subsequent highly diastereoselective coupling reactions with aldehydes and acid chlorides
Ley SV, Dixon DJ, Guy RT, Palomero MA, Polara A, Rodriguez F, Sheppard TD
ORG BIOMOL CHEM 2004, 20, 3618-3627. DOI: 10.1029/b412790k

Modern synthetic methods for copper-mediated C(aryl)-O, C(aryl)N, and C(aryl)-S bond formation (vol 42, pg 5400, 2003)
Ley SV, Thomas AW
ANGEW CHEM INT EDIT 2004, 6, 1043-1043.

Evolving cascades: The Claisen rearrangement in the development of tandem sequences of three or more reactions
Gray BL, Ley SV
Chemtracts 2004, 235-241.

Erratum: Modern synthetic methods for copper-mediated C(aryl)-O, C(aryl)-N, and C(aryl)-S bond formation (Angewandte Chemei - International Edition (2003) 42 (5400-5449))
Ley SV, Thomas AW
Angewandte Chemie - International Edition 2004, 1043-1043.

Atomic vibrations in disordered systems: Comparison of disordered diamond lattices and a realistic amorphous silicon model
Christie JK, Taraskin SN, Elliott SR
11TH INTERNATIONAL CONFERENCE ON PHONON SCATTERING IN CONDENSED MATTER, PROCEEDINGS 2004, 0, 2904-2907. DOI: 10.1002/pssc.200405362

Water-soluble hydroxyalkylated phosphines: examples of their differing behaviour toward ruthenium and rhodium
Higham LJ, Whittlesey MK, Wood PT
DALTON T 2004, 8, 4202-4208. DOI: 10.1039/b411701h

Source apportionment of aerosols by C-14 measurements in different carbonaceous particle fractions
Szidat S, Jenk TM, Gaggeler HW, Synal HA, Fisseha R, Baltensperger U, Kalberer M, Samburova V, Wacker L, Saurer M, Schwikowski M, Hajdas I
RADIOCARBON 2004, 40, 475-484.

Polymers in secondary organic aerosols
Kalberer M, Paulsen D, Sax M, Steinbacher M, Dommen J, Prevot ASH, Fissehy R, Weingartner E, Frankevich V, Samburova V, Zenobi R, Baltensperger U
Journal of Aerosol Science 2004, S1235-S1236.

Ru(II) and Rh(III) porphyrin complexes of primary phosphine-substituted porphyrins
Stulz E, Maue M, Scott SM, Mann BE, Sanders JKM
NEW J CHEM 2004, 10, 1066-1072. DOI: 10.1039/b402083a

Lithium-templated synthesis of a donor-acceptor pseudorotaxane and catenane
Kaiser G, Jarrosson T, Otto S, Ng YF, Bond AD, Sanders JKM
ANGEW CHEM INT EDIT 2004, 90, 1959-1962. DOI: 10.1002/anie.200353075

Dynamics in crystals of rigid organic molecules: Contrasting the phonon frequencies calculated by molecular dynamics with harmonic lattice dynamics for imidazole and 5-azauracil
Gray AE, Day GM, Leslie M, Price SL
Molecular Physics 2004, 16, 1067-1083.

Folding of the GB1 hairpin peptide from discrete path sampling
Evans DA, Wales DJ
J. Chem. Phys. 2004, 1080-1090-1080-1090.

Synthesis and structure of [{Sn2(μ-PMes)3}K 2·3THF]∞, exhibiting multifunctional coordination of [Sn2(μ-PMes)3]2- Anions to K+
García F, Hopkins AD, Humphrey SM, McPartlin M, Pask CM, Woods AD, Wright DS
Organometallics 2004, 3, 4821-4823.

Reductive-elimination of phosphide units; the basis of a general approach to a range of alloys and materials
Garcia F, Hopkins AD, Pask CM, Woods AD, Wright DS
JOURNAL OF MATERIALS CHEMISTRY 2004, 2, 3093-3100. DOI: 10.1039/b406793b

Group 2 (Be-Ba) and group 12 (Zn-Hg)
Wright DS
Organometallic Chemistry 2004, 70-84.

Self-poisoning of crystal nuclei in hard-rod liquids
Schilling T, Frenkel D
PHYSICS OF COMPLEX SYSTEMS (NEW ADVANCES AND PERSPECTIVES) 2004, 0, 583-588.

Quantitative prediction of crystal-nucleation rates for spherical colloids: a computational approach.
Auer S, Frenkel D
2004, 42, 333-361. DOI: 10.1146/annurev.physchem.55.091602.094402

Breakdown of classical nucleation theory near isostructural phase transitions
Cacciuto A, Auer S, Frenkel D
Physical Review Letters 2004, 17, 166105-1-166105-4.

Thin-filmetal catalyst for the production of multi-wall and single-wall carbon nanotubes
Lacerda RG, Teo KBK, Teh AS, Yang MH, Dalal SH, Jefferson DA, Durrell JH, Rupesinghe NL, Roy D, Amaratunga GAJ, Milne WI, Wyczisk F, Legagneux P, Chhowalla M
Journal of Applied Physics 2004, 26, 4456-4462. DOI: 10.1063/1.1794359

Understanding the crystal structure of layered LiNi0.5Mn0.5O2 by electron diffraction and powder diffraction simulation
Meng YS, Ceder G, Grey CP, Yoon WS, Shao-Horn Y
ELECTROCHEM SOLID ST 2004, 48, A155-A158. DOI: 10.1149/1.1718211

Sorbate rearrangement and cation migration in HFC-134 loaded NaY zeolite: A temperature dependent synchrotron powder diffraction study
Gualtieri AF, Norby P, Grey CP, Hanson JC
EUROPEAN POWDER DIFFRACTION EPDIC 8 2004, 0, 295-298.

Solid-state NMR study of the anionic conductor Ca-doped Y2Ti2O7
Kim N, Grey CP
DALTON T 2004, 13, 3048-3052. DOI: 10.1039/b402068p

Local structure and cation ordering in O3 lithium nickel manganese oxides with stoichiometry Li[NixMn(2-x)/3Li(1-2x)/3]O-2 - NMR studies and first principles calculations
Yoon WS, Iannopollo S, Grey CP, Carlier D, Gorman J, Reed J, Ceder G
ELECTROCHEM SOLID ST 2004, 58, A167-A171. DOI: 10.1149/1.1737711

H-2 MAS NMR and SPECS studies of gamma-MnO2 reduction in zinc alkaline primary batteries
Paik Y, Bowden W, Richards T, Sirotina R, Grey CP
J ELECTROCHEM SOC 2004, 9, A998-A1011. DOI: 10.1149/1.1757459

Electrochemical activity of Li in the transition-metal sites of O3Li[Li(1-2x)/3Mn(2-x)/3Nix]O-2
Grey CP, Yoon WS, Reed J, Ceder G
ELECTROCHEM SOLID ST 2004, 39, A290-A293. DOI: 10.1149/1.1783113

Combined NMR and XAS study on local environments and electronic structures of electrochemically Li-ion deintercalated Li1-xCo1/3Ni1/3Mn1/3O2 electrode system
Yoon WS, Grey CP, Balasubramanian M, Yang XQ, Fischer DA, McBreen J
ELECTROCHEM SOLID ST 2004, 50, A53-A55. DOI: 10.1149/1.1643592

Organisation of the pantothenate (vitamin B-5) biosynthesis pathway in higher plants
Ottenhof HH, Ashurst JL, Whitney HM, Saldanha SA, Schmitzberger F, Gweon HS, Blundell TL, Abell C, Smith AG
PLANT JOURNAL 2004, 23, 61-72.

Groups 1 and 11: The alkali and coinage metals
Linton DJ, Wheatley AEH
Organometallic Chemistry 2004, 48-69.